Information card for entry 4515086

Structure parameters

• Formula: C12 H15 Br N3 O2
• Calculated formula: C12 H15 Br N3 O2
• SMILES: O=[N]1C(C)(C)C(C)(C)N(=O)=C1c1cnc(Br)cc1
• Title of publication: Ligand Structure Effects on Molecular Assembly and Magnetic Properties of Copper(II) Complexes with 3-Pyridyl-Substituted Nitronyl Nitroxide Derivatives
• Authors of publication: Sherstobitova, Tatiana; Maryunina, Kseniya; Tolstikov, Svyatoslav; Letyagin, Gleb; Romanenko, Galina; Nishihara, Sadafumi; Inoue, Katsuya
• Journal of publication: ACS Omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 17
• Pages of publication: 17160
• a: 6.1907 ± 0.0018 Å
• b: 11.075 ± 0.003 Å
• c: 19.618 ± 0.005 Å
• α: 90°
• β: 97.051 ± 0.014°
• γ: 90°
• Cell volume: 1334.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No